N-(4-bromo-2-methylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-4-methylbenzamide

C27H25BrN2O3 — CID 19646524

About N-(4-bromo-2-methylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-4-methylbenzamide

N-(4-bromo-2-methylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-4-methylbenzamide (PubChem CID 19646524) has the molecular formula C27H25BrN2O3 and a molecular weight of 505.41 g/mol. Its IUPAC name is N-(4-bromo-2-methylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-(4-bromo-2-methylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-4-methylbenzamide
• PubChem CID: 19646524
• Molecular Formula: C27H25BrN2O3
• Molecular Weight: 505.41 g/mol
• Exact Mass: 504.10
• IUPAC Name: N-(4-bromo-2-methylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-4-methylbenzamide
• SMILES: Cc1ccc(C(=O)N(CN2C(=O)C3C4C=CC(C5CC45)C3C2=O)c2ccc(Br)cc2C)cc1
• InChI: InChI=1S/C27H25BrN2O3/c1-14-3-5-16(6-4-14)25(31)29(22-10-7-17(28)11-15(22)2)13-30-26(32)23-18-8-9-19(21-12-20(18)21)24(23)27(30)33/h3-11,18-21,23-24H,12-13H2,1-2H3
• InChIKey: QPBYMJGQJNPXPS-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 57.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.41
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-4-methylbenzamide?

The IUPAC name of N-(4-bromo-2-methylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-4-methylbenzamide (CID 19646524) is N-(4-bromo-2-methylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-4-methylbenzamide.

What is the SMILES notation for N-(4-bromo-2-methylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-4-methylbenzamide?

The canonical SMILES for N-(4-bromo-2-methylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-4-methylbenzamide is Cc1ccc(C(=O)N(CN2C(=O)C3C4C=CC(C5CC45)C3C2=O)c2ccc(Br)cc2C)cc1.

What is the InChIKey of N-(4-bromo-2-methylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-4-methylbenzamide?

The InChIKey is QPBYMJGQJNPXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrN2O3/c1-14-3-5-16(6-4-14)25(31)29(22-10-7-17(28)11-15(22)2)13-30-26(32)23-18-8-9-19(21-12-20(18)21)24(23)27(30)33/h3-11,18-21,23-24H,12-13H2,1-2H3.

What are the key properties of N-(4-bromo-2-methylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-4-methylbenzamide?

N-(4-bromo-2-methylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-4-methylbenzamide has a molecular weight of 505.41 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromo-2-methylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-4-methylbenzamide is sourced from PubChem (CID 19646524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).